PubChemLite - Pg(17:0/20:4(5z,8z,11z,14z)) (C43H77O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,40-41,44-45H,3-10,12,14-16,18,20,22,24-26,28,30-39H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-21-,29-27-/t40?,41-/m1/s1

InChIKey

XZNFCHBDPWUZBV-FOOVOVSXSA-N

Compound name

[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	785.53273	285.3
[M+Na]+	807.51467	285.9
[M-H]-	783.51817	277.5
[M+NH4]+	802.55927	291.1
[M+K]+	823.48861	289.1
[M+H-H2O]+	767.52271	275.0
[M+HCOO]-	829.52365	283.3
[M+CH3COO]-	843.53930	286.3
[M+Na-2H]-	805.50012	263.0
[M]+	784.52490	283.8
[M]-	784.52600	283.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.53273

285.3

[M+Na]+

807.51467

285.9

[M-H]-

783.51817

277.5

[M+NH4]+

802.55927

291.1

[M+K]+

823.48861

289.1

[M+H-H2O]+

767.52271

275.0

[M+HCOO]-

829.52365

283.3

[M+CH3COO]-

843.53930

286.3

[M+Na-2H]-

805.50012

263.0

[M]+

784.52490

283.8

[M]-

784.52600

283.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pg(17:0/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe